Mrv0541 02231217492D          

 16 17  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4483

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(SCCO1)C(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

> <INCHI_KEY>
GYSSRZJIHXQEHQ-UHFFFAOYSA-N

> <FORMULA>
C12H13NO2S

> <MOLECULAR_WEIGHT>
235.302

> <EXACT_MASS>
235.066699355

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.865272014020697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.5126589993333335

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.24322463843291

> <JCHEM_PKA_STRONGEST_BASIC>
-2.125282844764014

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
69.09630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carboxin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4483

> <NAME>
Carboxin

> <CAS>
5234-68-4

> <SYNONYMS>
2,3-Dihydro-5-carboxanilido-6-methyl-1,4-oxathiin; 2,3-Dihydro-6-methyl-5-phenylcarbamoyl-1,4-oxathiin; Carbathiin; Carbathiine; Carboxine; CBX; Kisvax; Vitavax

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Lachrymator; Synthetic Compound; Fungicide, Industrial; Fungicide

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